MMsINC Database Search


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MMsINC code: MMs02378638

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

O1C(=O)C(CC1Cc1ccccc1)=C

InChI:

InChI=1/C12H12O2/c1-9-7-11(14-12(9)13)8-10-5-3-2-4-6-10/h2-6,11H,1,7-8H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3113 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -2.36466	SlogP: 2.10077	Reactive groups: 0

Topological Properties
Globularity: 0.0561809	Sterimol/B1: 2.70664	Sterimol/B2: 3.1377	Sterimol/B3: 3.91374
Sterimol/B4: 4.01173	Sterimol/L: 13.1038

Surface and Volume Properties
Accessible surface: 397.654	Positive charged surface: 222.766	Negative charged surface: 174.888	Volume: 191.25
Hydrophobic surface: 300.082	Hydrophilic surface: 97.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.